GENERAL INFO

Title: /132 132_OMe_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476876
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C24H28BN2O3
Calculation type: Geometry optimization TS
Method(s): UwB97XD - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 2

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1289.98661728 Eh

Spin

S^2

S**2 before annihilation = 0.7846

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1096 -2.2555 0.4423 2.5523

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.5401 -186.1310 -177.0428 -0.6856 -4.5224 -0.8894

JOB |

Energies

Energy Value Units
SCF Done: -1289.98661728 Eh
Zero-point correction 0.483277 Eh
Thermal correction to Energy 0.510220 Eh
Thermal correction to Enthalpy 0.511164 Eh
Thermal correction to Gibbs Free Energy 0.422229 Eh
Sum of electronic and zero-point Energies -1289.503340 Eh
Sum of electronic and thermal Energies -1289.476398 Eh
Sum of electronic and thermal Enthalpies -1289.475454 Eh
Sum of electronic and thermal Free Energies -1289.564389 Eh

Spin

S^2

S**2 before annihilation = 0.7846

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1096 -2.2555 0.4423 2.5523

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.5400 -186.1310 -177.0428 -0.6856 -4.5224 -0.8894

JOB |

Energies

Energy Value Units
SCF Done: -1291.37635353 Eh

Energy Value Units
HF -1291.3763535 Eh

Spin

S^2

S**2 before annihilation = 0.7844

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9956 2.3614 0.2292 2.5729

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.8498 -185.9975 -178.7263 -0.4726 4.4591 1.1128

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